8-[2-[benzyl(ethyl)amino]ethyl-ethylamino]-10-chloro-N-(diaminomethylidene)-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide

C29H34ClN5O4S — CID 11505211

About 8-[2-[benzyl(ethyl)amino]ethyl-ethylamino]-10-chloro-N-(diaminomethylidene)-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide

8-[2-[benzyl(ethyl)amino]ethyl-ethylamino]-10-chloro-N-(diaminomethylidene)-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide (PubChem CID 11505211) has the molecular formula C29H34ClN5O4S and a molecular weight of 584.14 g/mol. Its IUPAC name is 8-[2-[benzyl(ethyl)amino]ethyl-ethylamino]-10-chloro-N-(diaminomethylidene)-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide.

Molecular Properties

• Compound Name: 8-[2-[benzyl(ethyl)amino]ethyl-ethylamino]-10-chloro-N-(diaminomethylidene)-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide
• PubChem CID: 11505211
• Molecular Formula: C29H34ClN5O4S
• Molecular Weight: 584.14 g/mol
• Exact Mass: 583.20
• IUPAC Name: 8-[2-[benzyl(ethyl)amino]ethyl-ethylamino]-10-chloro-N-(diaminomethylidene)-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide
• SMILES: CCN(CCN(CC)c1cc(Cl)c2c(c1)CS(=O)(=O)c1cc(C(=O)N=C(N)N)cc(C)c1O2)Cc1ccccc1
• InChI: InChI=1S/C29H34ClN5O4S/c1-4-34(17-20-9-7-6-8-10-20)11-12-35(5-2)23-14-22-18-40(37,38)25-15-21(28(36)33-29(31)32)13-19(3)26(25)39-27(22)24(30)16-23/h6-10,13-16H,4-5,11-12,17-18H2,1-3H3,(H4,31,32,33,36)
• InChIKey: QPQDDBBNOOZUMD-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 131.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.14
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[2-[benzyl(ethyl)amino]ethyl-ethylamino]-10-chloro-N-(diaminomethylidene)-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide?

The IUPAC name of 8-[2-[benzyl(ethyl)amino]ethyl-ethylamino]-10-chloro-N-(diaminomethylidene)-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide (CID 11505211) is 8-[2-[benzyl(ethyl)amino]ethyl-ethylamino]-10-chloro-N-(diaminomethylidene)-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide.

What is the SMILES notation for 8-[2-[benzyl(ethyl)amino]ethyl-ethylamino]-10-chloro-N-(diaminomethylidene)-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide?

The canonical SMILES for 8-[2-[benzyl(ethyl)amino]ethyl-ethylamino]-10-chloro-N-(diaminomethylidene)-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide is CCN(CCN(CC)c1cc(Cl)c2c(c1)CS(=O)(=O)c1cc(C(=O)N=C(N)N)cc(C)c1O2)Cc1ccccc1.

What is the InChIKey of 8-[2-[benzyl(ethyl)amino]ethyl-ethylamino]-10-chloro-N-(diaminomethylidene)-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide?

The InChIKey is QPQDDBBNOOZUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN5O4S/c1-4-34(17-20-9-7-6-8-10-20)11-12-35(5-2)23-14-22-18-40(37,38)25-15-21(28(36)33-29(31)32)13-19(3)26(25)39-27(22)24(30)16-23/h6-10,13-16H,4-5,11-12,17-18H2,1-3H3,(H4,31,32,33,36).

What are the key properties of 8-[2-[benzyl(ethyl)amino]ethyl-ethylamino]-10-chloro-N-(diaminomethylidene)-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide?

8-[2-[benzyl(ethyl)amino]ethyl-ethylamino]-10-chloro-N-(diaminomethylidene)-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide has a molecular weight of 584.14 g/mol, XLogP of 4.49, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-[benzyl(ethyl)amino]ethyl-ethylamino]-10-chloro-N-(diaminomethylidene)-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide is sourced from PubChem (CID 11505211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).